54729359
  -OEChem-05112409333D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.2131    2.3923    0.0037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -2.9850   -1.0825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -2.9842    1.0857 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    3.1748    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -1.4053   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    1.2389    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.9195   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -0.1653    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.2453   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    0.0492    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -1.3264    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946    0.0906    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    1.0553    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.3830    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.1868   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.9654   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.9617    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.7158    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.8218    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -0.5779   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.8880   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -0.7494   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -2.0596   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    1.9944   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.4432   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    1.0016   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    1.9905    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.9981    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.4367    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -1.8969   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -3.4669    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    1.1560   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    3.3113   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729359

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.06
11 -0.14
12 0.17
13 0.3
14 -0.01
15 -0.15
18 0.82
19 0.12
2 -0.34
20 0.62
21 -0.14
23 0.15
3 -0.34
30 0.37
32 0.15
33 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
3 9 16 17 hydrophobe
5 1 8 10 13 14 rings
6 6 8 11 12 13 15 rings
6 7 10 14 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
44

> <PUBCHEM_CONFORMER_ID>
03431A8F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6639

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198600303608533016
10411042 1 17689999363750092722
10498660 4 18338800018138400876
10616163 171 18410857625203226637
10906281 52 18262535731694270153
10967382 1 18338516322467970947
1100329 8 18121497118396287339
11132069 177 18336264557019597680
11578080 2 16664017180543156582
12236239 1 17821726152905332080
12390115 104 18272385147912941016
12403814 3 17458617952037345796
12839892 36 18264752299537922330
13140716 1 17977097191258110474
13862211 1 18338792432978145166
14178342 30 18337669694346639177
14223421 5 18121781625698913245
14787075 74 18130217280565211872
14790565 3 18338247041009740276
15042514 8 18193557985057370275
15196674 1 18338797818887817606
15209289 33 18341331184025553049
15536298 74 18270400477905744430
16752209 62 18410013260386806032
16945 1 18266740357962207844
17980427 23 17676499344850337917
18186145 218 17989212529696589672
19591789 44 18411981377241253878
20028762 73 17914054454640041823
20510252 161 18272652341896350952
20602899 9 16558761130438596094
21267235 1 18410302431586150031
21421861 104 17682117677580019921
21501502 16 18265048029521332099
21524375 3 18410291372530880410
22182313 1 18197804209122955958
22393880 68 18268151954919984854
23227448 37 18127124393549112268
2334 1 18411136922246376805
23366157 5 17826238397758797394
23402539 116 18341322383526820014
23557571 272 18271820020547965012
23559900 14 17982163418838109258
2748010 2 18339085899482031623
2871803 45 18410851058398736767
34934 24 18339636729728963445
350125 39 18410296943051125017
43471831 8 18335979766465284738
474229 33 18410572915715416779
4990 188 17988089902755195924
5104073 3 18339079272358063704
5486654 2 18410296951540410727
58051976 378 18411979148285278261
59755656 215 18411418427900158935
6138700 20 18050856520739497358
7364860 26 17909547259844579142
9709674 26 18410581664579733462

> <PUBCHEM_SHAPE_MULTIPOLES>
399.77
8.44
3.09
0.84
3.99
1.15
0
-3.08
0.01
-1.83
0
0.78
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.884

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$